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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	no	C*V	¹Σ
1	3	yes	CS	¹A^'

	hartrees
Energy at 0K	-688.151539
Energy at 298.15K	-688.150997
HF Energy	-687.949155
Nuclear repulsion energy	59.713663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2134	2075	1.96
2	Σ	275	267	45.43
3	Π	103	100	20.48
3	Π	103	100	20.48

Atom	x (Å)	y (Å)	z (Å)
K1	0.000	0.000	1.340
C2	0.000	0.000	-1.321
N3	0.000	0.000	-2.506

	K1	C2	N3
K1		2.6612	3.8467
C2	2.6612		1.1855
N3	3.8467	1.1855

All results from a given calculation for KCN (Potassium cyanide)

using model chemistry: CCD/3-21G

States and conformations

Conformer 1 (C*V)

Conformer 2 (C*V)

Conformer 3 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-688.150583
Energy at 298.15K
HF Energy	-687.956829
Nuclear repulsion energy	62.998862

	hartrees
Energy at 0K	-688.155046
Energy at 298.15K	-688.154882
HF Energy	-687.955553
Nuclear repulsion energy	66.509215

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	180.000		K1	N3	C2	0.000
C2	K1	N3	0.000

	K1	C2	N3
K1		3.7017	2.5125
C2	3.7017		1.1892
N3	2.5125	1.1892

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
K1	C2	N3	0.000		K1	N3	C2	180.000
C2	K1	N3	0.000

	K1	C2	N3
K1		2.8052	2.6685
C2	2.8052		1.1930
N3	2.6685	1.1930